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Bovine Rumen Metabolome Database



Showing metabocard for Methionine sulfoxide (RMDB02005)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:31
Update Date 2009-05-05 20:59:01
Accession Number RMDB02005
Common Name Methionine sulfoxide
Description Methionine sulfoxide is an oxidation product of methionine with reactive oxygen species via 2-electron-dependent mechanism. Such oxidants can be generated from activated neutrophils; therefore, methionine sulfoxide can be regarded as a biomarker of oxidative stress in vivo. (PMID 12576054)
Synonyms
  1. DL-Methionine sulfoxide
  2. L-Methionine sulfoxide
  3. S-oxide-methionine
  4. alpha-amino-gamma-(methylsulfinyl)-Butyric acid
  5. 2-amino-4-(methylsulfinyl)-Butanoic acid
  6. 2-amino-4-(methylsulfinyl)-Butanoate
Chemical IUPAC Name 2-amino-4-methylsulfinyl-butanoic acid
Chemical Formula C5H11NO3S
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Amino acids and Amino Acid conjugates
Class
  • Amino Acids
Sub Class
  • NA
Family
  • Mammalian_Metabolite
Species
  • primary amine; primary aliphatic amine (alkylamine); carboxylic acid; sulfoxide; alpha-aminoacid
Biofunction
  • Protein synthesis, amino acid biosynthesis
Application
Source
  • Endogenous
Average Molecular Weight 165.211
Monoisotopic Molecular Weight 165.045959
Isomeric SMILES CS(=O)CCC(N)C(O)=O
Canonical SMILES CS(=O)CCC(N)C(O)=O
KEGG Compound ID Not Available
BioCyc ID L-METHIONINE_SULFOXIDE Link Image
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6428 Link Image
PubChem Compound 847 Link Image
PubChem Substance 10487164 Link Image
ChEBI ID Not Available
CAS Registry Number 62697-73-8
InChI Identifier InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Synthesis Reference Not Available
Melting Point (Experimental) 232 - 234 oC
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 54.0 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -2.40 [Predicted by ALOGPS]; -3.9 [Predicted by PubChem via XLOGP] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm (Predicted from LogP)
Biofluid Location
  • Rumen
Tissue Location
Concentrations (Normal)
Biofluid Rumen
Value 0.84 +/- 15.43 uM
Age N/A
Sex N/A
Condition Normal
Breed Not Available
Experimental Condition Not Available
Comments Not Available
References
  • The rumen metabolome (in preparation)
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available